Phytochemical Database for Neurological Disease

Phytochemical Name : 5-Methoxy-1,7-diphenyl-3-heptanone

Pubchem CID : 5319430

Molecular formula: C20H24O2

Molecular weight : 296.400

Canonical SMILES : COC(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2

Synonymes : 5-Methoxy-1,7-diphenyl-3-heptanone|5-methoxy-1,7-diphenylheptan-3-one|100667-54-7|CHEMBL240485|CHEBI:174142|DTXSID701296265|AKOS040763698

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24O2

Molecular weight (g/mol) : 296.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.350

Num. rotatable bonds : 9

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 90.830

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 3.300

Log P_o/w (XLOGP3) : 4.000

Log P_o/w (WLOGP) : 4.230

Log P_o/w (MLOGP) : 3.780

Log P_o/w (SILICOS-IT) : 5.400

Consensus Log P_o/w : 4.140

Water Solubility

Log S (ESOL) : -4.010

Solubility : 2.91E-02 mg/ml; 9.83E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.250

Solubility : 1.65E-02 mg/ml; 5.57E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -7.050

Solubility : 2.62E-05 mg/ml; 8.85E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.600

BBB permeant : 0.608

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.420

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Diarylheptanoids

Subclass : Linear diarylheptanoids

Parent Level 1 : Linear diarylheptanoids